Interactive MS/MS Visualization with the Metabolomics Spectrum Resolver Web Service [article]

Mingxun Wang, Simon Rogers, Wout Bittremieux, Christopher Chen, Pieter C Dorrestein, Emma L Schymanski, Tobias Schulze, Steffen Neumann, Rene Meier
2020 biorxiv/medrxiv   pre-print
The growth of online mass spectrometry metabolomics resources, including data repositories, spectral library databases, and online analysis platforms has created an environment of online/web accessibility. Here, we introduce the Metabolomics Spectrum Resolver (https://metabolomics-usi.ucsd.edu/), a tool that builds upon these exciting developments to allow for consistent data export (in human and machine-readable forms) and publication-ready visualisations for tandem mass spectrometry spectra.
more » ... ctrometry spectra. This tool supports the draft Human Proteome Organizations Proteomics Standards Initiative's USI specification, which has been extended to deal with the metabolomics use cases. To date, this resource already supports data formats from GNPS, MassBank, MS2LDA, MassIVE, MetaboLights, and Metabolomics Workbench and is integrated into several of these resources, providing a valuable open source community contribution (https://github.com/mwang87/MetabolomicsSpectrumResolver).
doi:10.1101/2020.05.09.086066 fatcat:5ehujyb6cjg4faym23ff5gixmy